8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 426773
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H25N3O4/c1-23-19(26)12-16(20(27)28)21(23)8-10-24(11-9-21)18(25)7-6-14-13-22-17-5-3-2-4-15(14)17/h2-5,13,16,22H,6-12H2,1H3,(H,27,28)
• InChIKey: ALSIHPBTAWIPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(1H-indol-3-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2199845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72193587
• LogD (pH = 7.4): -2.4419038
• Log P: 0.5778584
• 摩尔折射率: 103.2618 cm^3
• 极化性: 40.944958 Å^3
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 4